UCSF

ZINC02504724

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 18 No

Popular Name: 4,4'-DIFLUOROBENZIL 4,4'-DIFLUOROBENZIL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 579-39-5 , [579-39-5]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.94 3.41 -5.34 0 2 0 34 246.212 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 120 TCI
Melting_Point 120-122? Alfa-Aesar
Melting_Point 120-122° Alfa-Aesar
MP 120° Fluorochem
Purity 98% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EST1-6-E Carboxylesterase (cluster #6 Of 7), Eukaryotic Eukaryotes 231 0.52 Binding ≤ 10μM
EST2-3-E Carboxylesterase 2 (cluster #3 Of 5), Eukaryotic Eukaryotes 170 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 229.086765 0.52 Binding ≤ 1μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 398 0.50 Binding ≤ 1μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 167 0.53 Binding ≤ 1μM
EST1_HUMAN P23141 Acyl Coenzyme A:cholesterol Acyltransferase, Human 229.086765 0.52 Binding ≤ 10μM
EST1_RABIT P12337 Acyl Coenzyme A:cholesterol Acyltransferase, Rabit 398 0.50 Binding ≤ 10μM
EST2_HUMAN O00748 Carboxylesterase 2, Human 167 0.53 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )